10140 lines
778 KiB
Plaintext
10140 lines
778 KiB
Plaintext
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 7
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Number of spin-down electron 7
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Total number of electron 14
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 7.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
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Atom n. 2
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Z = 7.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
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------------------
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Nuclear repulsion energy = 23.5557371815
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 20
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------------------
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 0.0000920000
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6868.0000000000 0.0007170000
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1563.0000000000 0.0037490000
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442.4000000000 0.0155320000
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144.3000000000 0.0531460000
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52.1800000000 0.1467870000
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20.3400000000 0.3046630000
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8.3810000000 0.3976840000
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3.5290000000 0.2176410000
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 -0.0000200000
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6868.0000000000 -0.0001590000
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1563.0000000000 -0.0008240000
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442.4000000000 -0.0034780000
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144.3000000000 -0.0119660000
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52.1800000000 -0.0353880000
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20.3400000000 -0.0800770000
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8.3810000000 -0.1467220000
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3.5290000000 -0.1163600000
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s-type shell with K = 1
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Exponents Contraction
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1.0540000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.4118000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1552000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0546400000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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49.3300000000 0.0055330000
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11.3700000000 0.0379620000
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3.4350000000 0.1490280000
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p-type shell with K = 1
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Exponents Contraction
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1.1820000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.4173000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1428000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0440200000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.8370000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.9680000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3350000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1110000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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2.0270000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.6850000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.2450000000 1.0000000000
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g-type shell with K = 1
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Exponents Contraction
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1.4270000000 1.0000000000
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g-type shell with K = 1
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Exponents Contraction
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0.5590000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 20
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------------------
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 0.0000920000
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6868.0000000000 0.0007170000
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1563.0000000000 0.0037490000
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442.4000000000 0.0155320000
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144.3000000000 0.0531460000
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52.1800000000 0.1467870000
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20.3400000000 0.3046630000
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8.3810000000 0.3976840000
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3.5290000000 0.2176410000
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s-type shell with K = 9
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Exponents Contraction
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45840.0000000000 -0.0000200000
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6868.0000000000 -0.0001590000
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1563.0000000000 -0.0008240000
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442.4000000000 -0.0034780000
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144.3000000000 -0.0119660000
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52.1800000000 -0.0353880000
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20.3400000000 -0.0800770000
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8.3810000000 -0.1467220000
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3.5290000000 -0.1163600000
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s-type shell with K = 1
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Exponents Contraction
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1.0540000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.4118000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1552000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0546400000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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49.3300000000 0.0055330000
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11.3700000000 0.0379620000
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3.4350000000 0.1490280000
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p-type shell with K = 1
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Exponents Contraction
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1.1820000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.4173000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1428000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0440200000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.8370000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.9680000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3350000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1110000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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2.0270000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.6850000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.2450000000 1.0000000000
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g-type shell with K = 1
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Exponents Contraction
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1.4270000000 1.0000000000
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g-type shell with K = 1
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Exponents Contraction
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0.5590000000 1.0000000000
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------------------
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Number of shells 40
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------------------
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------------------
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Number of basis functions 210
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------------------
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 7 N 0.000000 0.000000 -0.550390
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2 7 N 0.000000 0.000000 0.550390
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-----------------------------------------------------------------------
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Nuclear repulsion :
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23.555735477
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-6 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05
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6.86800000e+03 7.17000000e-04
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1.56300000e+03 3.74900000e-03
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4.42400000e+02 1.55320000e-02
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1.44300000e+02 5.31460000e-02
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5.21800000e+01 1.46787000e-01
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2.03400000e+01 3.04663000e-01
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8.38100000e+00 3.97684000e-01
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3.52900000e+00 2.17641000e-01
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4.58400000e+04 -2.00000000e-05
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6.86800000e+03 -1.59000000e-04
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1.56300000e+03 -8.24000000e-04
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4.42400000e+02 -3.47800000e-03
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1.44300000e+02 -1.19660000e-02
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5.21800000e+01 -3.53880000e-02
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2.03400000e+01 -8.00770000e-02
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8.38100000e+00 -1.46722000e-01
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3.52900000e+00 -1.16360000e-01
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1.05400000e+00 1.00000000e+00
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4.11800000e-01 1.00000000e+00
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1.55200000e-01 1.00000000e+00
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5.46400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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7-21 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03
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1.13700000e+01 3.79620000e-02
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3.43500000e+00 1.49028000e-01
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1.18200000e+00 1.00000000e+00
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4.17300000e-01 1.00000000e+00
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1.42800000e-01 1.00000000e+00
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4.40200000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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22-45 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00
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9.68000000e-01 1.00000000e+00
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3.35000000e-01 1.00000000e+00
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1.11000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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46-75 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00
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6.85000000e-01 1.00000000e+00
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2.45000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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76-105G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00
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5.59000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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106-111S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05
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6.86800000e+03 7.17000000e-04
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1.56300000e+03 3.74900000e-03
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4.42400000e+02 1.55320000e-02
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1.44300000e+02 5.31460000e-02
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5.21800000e+01 1.46787000e-01
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2.03400000e+01 3.04663000e-01
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8.38100000e+00 3.97684000e-01
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3.52900000e+00 2.17641000e-01
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4.58400000e+04 -2.00000000e-05
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6.86800000e+03 -1.59000000e-04
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1.56300000e+03 -8.24000000e-04
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4.42400000e+02 -3.47800000e-03
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1.44300000e+02 -1.19660000e-02
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5.21800000e+01 -3.53880000e-02
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2.03400000e+01 -8.00770000e-02
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8.38100000e+00 -1.46722000e-01
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3.52900000e+00 -1.16360000e-01
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1.05400000e+00 1.00000000e+00
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4.11800000e-01 1.00000000e+00
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1.55200000e-01 1.00000000e+00
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5.46400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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112-126P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03
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1.13700000e+01 3.79620000e-02
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3.43500000e+00 1.49028000e-01
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1.18200000e+00 1.00000000e+00
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4.17300000e-01 1.00000000e+00
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1.42800000e-01 1.00000000e+00
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4.40200000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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127-150D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00
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9.68000000e-01 1.00000000e+00
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3.35000000e-01 1.00000000e+00
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1.11000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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151-180F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00
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6.85000000e-01 1.00000000e+00
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2.45000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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181-210G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00
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5.59000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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820 significant shell pairs computed in 1.445304 seconds
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1
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2
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3
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4
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5
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6
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9
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12
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15
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18
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21
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27
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33
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39
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45
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55
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|
65
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|
75
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|
90
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|
105
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106
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107
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|
108
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|
109
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110
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|
111
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114
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117
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120
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123
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|
126
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132
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|
138
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144
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150
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160
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170
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180
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195
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Computed ERIs in 212.971924 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 82.957 seconds
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************************************************
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| Restricted Hartree-Fock calculation |
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************************************************
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----------------------------------------------------
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| RHF calculation |
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----------------------------------------------------
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| # | HF energy | Conv | HL Gap |
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----------------------------------------------------
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| 1 | -68.7670985025 | 1.618279 | 0.000068 |
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| 2 | -135.3970551722 | 1.587817 | 0.157358 |
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| 3 | -108.0710009800 | 0.261640 | 0.751976 |
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| 4 | -108.5438431363 | 0.098224 | 0.709410 |
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| 5 | -108.8267750513 | 0.023211 | 0.685756 |
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| 6 | -108.9446684945 | 0.006709 | 0.677761 |
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| 7 | -108.9920611702 | 0.000831 | 0.678659 |
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| 8 | -108.9915358680 | 0.000101 | 0.678809 |
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| 9 | -108.9911721097 | 0.000014 | 0.678821 |
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| 10 | -108.9911978918 | 0.000002 | 0.678822 |
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| 11 | -108.9911993569 | 0.000000 | 0.678822 |
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| 12 | -108.9912005910 | 0.000000 | 0.678822 |
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----------------------------------------------------
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-----------------------------------------
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Summary
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-----------------------------------------
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One-electron energy = -194.1448904217
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Kinetic energy = 108.7441843185
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Potential energy = -302.8890747403
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-----------------------------------------
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Two-electron energy = 61.5979526492
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|
Coulomb energy = 74.6976030412
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Exchange energy = -13.0996503920
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-----------------------------------------
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Electronic energy = -132.5469377725
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Nuclear repulsion = 23.5557371815
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Hartree-Fock energy = -108.9912005910
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-----------------------------------------
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HF HOMO energy (eV) = -16.675724
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HF LUMO energy (eV) = 1.795956
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HF HOMO-LUMO gap (eV) = 18.471680
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-----------------------------------------
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|
|
---------------------------------------
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MO coefficients
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---------------------------------------
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1 2 3 4 5
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1 0.70851001 -0.70858910 0.00986556 0.00082587 0.00060023
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2 0.00710790 -0.00572359 -0.65598802 -0.63798800 0.22771001
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3 0.01547600 -0.01597339 -0.17276376 -0.17900406 0.06168643
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4 -0.00594558 -0.00317908 -0.35203852 -0.42834531 0.16139616
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|
5 0.00222058 -0.00062725 -0.02655039 -0.25207923 0.15129519
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|
6 0.00023255 -0.00380993 0.00135356 0.03070631 0.01538309
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00919351 -0.00811898 -0.35073934 0.32783899 -0.70446857
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|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.00176010 0.00400964 -0.11910516 0.11827015 -0.25428462
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00028323 -0.01579145 -0.04391966 0.10308737 -0.18510513
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|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00011761 0.00338908 0.00772719 -0.03023992 0.00528271
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
21 0.00005901 -0.00038356 0.00056123 0.00386857 -0.00059460
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22 -0.00074887 0.00069951 0.00254520 -0.00238600 0.00400472
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.00074887 0.00069951 0.00254520 -0.00238600 0.00400472
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.00127941 0.00116990 -0.00894862 -0.00060848 -0.00460561
|
|
28 0.00076136 -0.00107817 0.01495508 0.00158379 0.00832989
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00076136 -0.00107817 0.01495508 0.00158379 0.00832989
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00515258 -0.00459722 -0.02208067 0.01410379 -0.03528079
|
|
34 -0.00143085 0.00092820 -0.03239423 -0.03436730 0.00014377
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.00143085 0.00092820 -0.03239423 -0.03436730 0.00014377
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.00116988 -0.00402838 0.01450844 -0.05272627 0.07673256
|
|
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104 0.00035762 -0.00541815 0.00000000 0.00000000 0.00141018
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---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -15.68455832
|
|
2 -15.68108045
|
|
3 -1.46887493
|
|
4 -0.78021640
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|
5 -0.63411930
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6 -0.61282155
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7 -0.61282155
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8 0.06600016
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9 0.06928866
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|
10 0.09519547
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|
11 0.09519547
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|
13 0.10752310
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14 0.12636385
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|
17 0.19459931
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|
|
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|
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21 0.30310895
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26 0.41147974
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27 0.41557648
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28 0.41557648
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|
29 0.42131874
|
|
30 0.42131874
|
|
31 0.46256154
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32 0.60247884
|
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33 0.64127847
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34 0.64127847
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35 0.65657792
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36 0.73821427
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37 0.82986340
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38 0.82986340
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39 0.89213947
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42 0.94450859
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44 0.94932097
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45 1.02794544
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46 1.02794544
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47 1.03941248
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49 1.04333551
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50 1.04333551
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51 1.05062439
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52 1.17607429
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53 1.17607429
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54 1.18187183
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55 1.18187183
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56 1.27533965
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57 1.30107327
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58 1.30116503
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59 1.30116503
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60 1.43710818
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61 1.45041308
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62 1.45041308
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63 1.45408486
|
|
64 1.45408486
|
|
65 1.49891337
|
|
66 1.74006534
|
|
67 1.79428278
|
|
68 1.86069596
|
|
69 1.86069596
|
|
70 1.94206297
|
|
71 1.94206297
|
|
72 1.98150144
|
|
73 1.98150144
|
|
74 2.17570114
|
|
75 2.17570114
|
|
76 2.23046758
|
|
77 2.23046758
|
|
78 2.29672192
|
|
79 2.47044107
|
|
80 2.54052711
|
|
81 2.54052711
|
|
82 2.65879431
|
|
83 2.65879431
|
|
84 2.70399843
|
|
85 2.81160651
|
|
86 2.81160651
|
|
87 2.87009125
|
|
88 2.98373621
|
|
89 3.06884445
|
|
90 3.06884445
|
|
91 3.10097230
|
|
92 3.10097230
|
|
93 3.12315173
|
|
94 3.12315173
|
|
95 3.13289935
|
|
96 3.13289935
|
|
97 3.13561586
|
|
98 3.13561586
|
|
99 3.13933017
|
|
100 3.13933017
|
|
101 3.14393739
|
|
102 3.33328084
|
|
103 3.33328084
|
|
104 3.42044925
|
|
105 3.56777993
|
|
106 3.60468948
|
|
107 3.60468948
|
|
108 3.64827291
|
|
109 3.64827291
|
|
110 3.88321605
|
|
111 3.88321605
|
|
112 3.90140303
|
|
113 3.90140303
|
|
114 3.94003263
|
|
115 3.94003263
|
|
116 4.14757508
|
|
117 4.14757508
|
|
118 4.21630277
|
|
119 4.24490633
|
|
120 4.24490633
|
|
121 4.32743449
|
|
122 4.32743449
|
|
123 4.47136788
|
|
124 4.56827508
|
|
125 4.75006644
|
|
126 5.15924520
|
|
127 5.16235624
|
|
128 5.16235624
|
|
129 5.20171152
|
|
130 5.20171152
|
|
131 5.49563328
|
|
132 5.79389895
|
|
133 5.79389895
|
|
134 6.30732842
|
|
135 6.70818295
|
|
136 7.01159726
|
|
137 7.01159726
|
|
138 7.75088958
|
|
139 7.75088958
|
|
140 7.84774877
|
|
141 7.92603485
|
|
142 7.92603485
|
|
143 8.03159495
|
|
144 8.03159495
|
|
145 8.35414789
|
|
146 8.35414789
|
|
147 8.39582377
|
|
148 8.39582377
|
|
149 8.52608628
|
|
150 8.55630641
|
|
151 8.55630641
|
|
152 8.81908610
|
|
153 8.81908610
|
|
154 8.82893018
|
|
155 8.89219739
|
|
156 8.89219739
|
|
157 9.06263555
|
|
158 9.06263555
|
|
159 9.08914764
|
|
160 9.17920443
|
|
161 9.29656281
|
|
162 9.29656281
|
|
163 9.29954882
|
|
164 9.29954882
|
|
165 9.35326120
|
|
166 9.35326120
|
|
167 9.58179539
|
|
168 9.92875569
|
|
169 9.92875569
|
|
170 9.92989865
|
|
171 9.92989865
|
|
172 9.95387365
|
|
173 9.95387365
|
|
174 10.08296317
|
|
175 10.08296317
|
|
176 10.19213954
|
|
177 10.58607297
|
|
178 10.58607297
|
|
179 10.60135922
|
|
180 10.60135922
|
|
181 10.86967159
|
|
182 11.46254364
|
|
183 11.46254364
|
|
184 12.94182101
|
|
185 12.94182101
|
|
186 12.95801538
|
|
187 13.41366391
|
|
188 14.73363735
|
|
189 16.02376989
|
|
190 16.35441737
|
|
191 18.72538263
|
|
192 18.72538263
|
|
193 19.07368399
|
|
194 19.07368399
|
|
195 19.39413385
|
|
196 19.39413385
|
|
197 19.64701823
|
|
198 20.55495807
|
|
199 20.55495807
|
|
200 21.42057613
|
|
201 27.19888791
|
|
202 27.19888791
|
|
203 28.00392360
|
|
204 28.00392360
|
|
205 29.08207800
|
|
206 29.80951945
|
|
207 29.83469298
|
|
208 30.53659634
|
|
209 101.78340405
|
|
210 102.42760338
|
|
|
|
Total CPU time for RHF = 26.667 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 2240.437 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.679203 | 18.482053 |
|
|
| 2 | 0.679203 | 18.482053 |
|
|
| 3 | 0.683845 | 18.608381 |
|
|
| 4 | 0.683845 | 18.608381 |
|
|
| 5 | 0.701280 | 19.082809 |
|
|
| 6 | 0.707158 | 19.242747 |
|
|
| 7 | 0.708017 | 19.266125 |
|
|
| 8 | 0.709497 | 19.306393 |
|
|
| 9 | 0.709497 | 19.306393 |
|
|
| 10 | 0.720331 | 19.601209 |
|
|
| 11 | 0.720345 | 19.601576 |
|
|
| 12 | 0.727896 | 19.807056 |
|
|
| 13 | 0.727896 | 19.807056 |
|
|
| 14 | 0.730419 | 19.875705 |
|
|
| 15 | 0.730419 | 19.875705 |
|
|
| 16 | 0.737011 | 20.055092 |
|
|
| 17 | 0.740514 | 20.150404 |
|
|
| 18 | 0.740514 | 20.150404 |
|
|
| 19 | 0.751451 | 20.448035 |
|
|
| 20 | 0.751451 | 20.448035 |
|
|
| 21 | 0.761642 | 20.725330 |
|
|
| 22 | 0.791126 | 21.527634 |
|
|
| 23 | 0.808545 | 22.001623 |
|
|
| 24 | 0.808545 | 22.001623 |
|
|
| 25 | 0.822001 | 22.367782 |
|
|
| 26 | 0.822001 | 22.367782 |
|
|
| 27 | 0.831408 | 22.623771 |
|
|
| 28 | 0.847736 | 23.068068 |
|
|
| 29 | 0.850652 | 23.147433 |
|
|
| 30 | 0.850652 | 23.147433 |
|
|
| 31 | 0.851707 | 23.176126 |
|
|
| 32 | 0.876480 | 23.850243 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -426.798571 | 12.956451 | 0.714261 | -417.544277 |
|
|
| 2 | -426.703933 | 12.874424 | 0.825521 | -416.075829 |
|
|
| 3 | -39.970123 | 4.530946 | 0.647903 | -37.034509 |
|
|
| 4 | -21.230770 | 1.315013 | 0.908175 | -20.036507 |
|
|
| 5 | -17.255265 | 0.766596 | 0.926446 | -16.545055 |
|
|
| 6 | -16.675724 | -0.640930 | 0.938712 | -17.277372 |
|
|
| 7 | -16.675724 | -0.640930 | 0.938712 | -17.277372 |
|
|
| 8 | 1.795956 | -0.075849 | 0.997740 | 1.720278 |
|
|
| 9 | 1.885441 | -0.159177 | 0.995050 | 1.727051 |
|
|
| 10 | 2.590401 | -0.142199 | 0.996215 | 2.448740 |
|
|
| 11 | 2.590401 | -0.142199 | 0.996215 | 2.448740 |
|
|
| 12 | 2.925852 | -0.434740 | 0.984984 | 2.497641 |
|
|
| 13 | 2.925852 | -0.434740 | 0.984984 | 2.497641 |
|
|
| 14 | 3.438536 | -0.102369 | 0.997232 | 3.336450 |
|
|
| 15 | 4.851910 | -1.095794 | 0.964625 | 3.794880 |
|
|
| 16 | 4.851910 | -1.095794 | 0.964625 | 3.794880 |
|
|
| 17 | 5.295317 | -0.158556 | 0.995455 | 5.137482 |
|
|
| 18 | 8.041978 | -0.358590 | 0.990771 | 7.686697 |
|
|
| 19 | 8.041978 | -0.358590 | 0.990771 | 7.686697 |
|
|
| 20 | 8.166990 | -0.443372 | 0.987790 | 7.729032 |
|
|
| 21 | 8.248015 | -0.239938 | 0.993413 | 8.009657 |
|
|
| 22 | 9.549717 | -0.366537 | 0.990539 | 9.186648 |
|
|
| 23 | 10.117558 | -0.535483 | 0.986624 | 9.589237 |
|
|
| 24 | 10.117558 | -0.535483 | 0.986624 | 9.589237 |
|
|
| 25 | 11.196934 | -0.244640 | 0.992913 | 10.954027 |
|
|
| 26 | 11.196934 | -0.244640 | 0.992913 | 10.954027 |
|
|
| 27 | 11.308412 | -0.649702 | 0.981169 | 10.670944 |
|
|
| 28 | 11.308412 | -0.649702 | 0.981169 | 10.670944 |
|
|
| 29 | 11.464667 | -0.360778 | 0.989935 | 11.107520 |
|
|
| 30 | 11.464667 | -0.360778 | 0.989935 | 11.107520 |
|
|
| 31 | 12.586941 | -0.378960 | 0.988902 | 12.212187 |
|
|
| 32 | 16.394284 | -0.398308 | 0.988827 | 16.000427 |
|
|
| 33 | 17.450076 | -0.660529 | 0.977879 | 16.804158 |
|
|
| 34 | 17.450076 | -0.660529 | 0.977879 | 16.804158 |
|
|
| 35 | 17.866395 | -0.889784 | 0.977611 | 16.996532 |
|
|
| 36 | 20.087833 | -0.841251 | 0.971049 | 19.270937 |
|
|
| 37 | 22.581733 | -1.180209 | 0.893700 | 21.526980 |
|
|
| 38 | 22.581733 | -1.180209 | 0.893700 | 21.526980 |
|
|
| 39 | 24.276352 | -1.279527 | 0.896822 | 23.128843 |
|
|
| 40 | 24.646466 | -0.871461 | 0.948977 | 23.819469 |
|
|
| 41 | 25.701388 | -0.966116 | 0.834146 | 24.895506 |
|
|
| 42 | 25.701388 | -0.966116 | 0.834146 | 24.895506 |
|
|
| 43 | 25.832339 | -1.223460 | 0.920427 | 24.706234 |
|
|
| 44 | 25.832339 | -1.223460 | 0.920427 | 24.706234 |
|
|
| 45 | 27.971820 | -2.007557 | 0.617878 | 26.731394 |
|
|
| 46 | 27.971820 | -2.007557 | 0.617878 | 26.731394 |
|
|
| 47 | 28.283854 | -1.329558 | 0.594548 | 27.493368 |
|
|
| 48 | 28.283854 | -1.329558 | 0.594548 | 27.493368 |
|
|
| 49 | 28.390605 | -1.460985 | 0.756005 | 27.286094 |
|
|
| 50 | 28.390605 | -1.460985 | 0.756005 | 27.286094 |
|
|
| 51 | 28.588946 | -2.174450 | 0.838845 | 26.764920 |
|
|
| 52 | 32.002611 | -0.939126 | 0.728206 | 31.318734 |
|
|
| 53 | 32.002611 | -0.939126 | 0.728206 | 31.318734 |
|
|
| 54 | 32.160371 | -0.712756 | 0.707903 | 31.655808 |
|
|
| 55 | 32.160371 | -0.712756 | 0.707903 | 31.655808 |
|
|
| 56 | 34.703760 | -1.189667 | 0.729582 | 33.835801 |
|
|
| 57 | 35.404007 | -0.461054 | 0.552574 | 35.149240 |
|
|
| 58 | 35.406504 | -1.468615 | 0.552185 | 34.595556 |
|
|
| 59 | 35.406504 | -1.468615 | 0.552185 | 34.595556 |
|
|
| 60 | 39.105705 | -2.267774 | 0.433777 | 38.121997 |
|
|
| 61 | 39.467750 | 0.110241 | 0.180108 | 39.487606 |
|
|
| 62 | 39.467750 | 0.110241 | 0.180108 | 39.487606 |
|
|
| 63 | 39.567664 | -0.994970 | 0.466629 | 39.103382 |
|
|
| 64 | 39.567664 | -0.994970 | 0.466629 | 39.103382 |
|
|
| 65 | 40.787510 | -1.172127 | 0.683983 | 39.985795 |
|
|
| 66 | 47.349590 | -2.015068 | 0.440445 | 46.462063 |
|
|
| 67 | 48.824921 | -2.046988 | 0.226911 | 48.360436 |
|
|
| 68 | 50.632116 | -3.225173 | 0.104636 | 50.294648 |
|
|
| 69 | 50.632116 | -3.225173 | 0.104636 | 50.294648 |
|
|
| 70 | 52.846225 | -2.395697 | 0.355788 | 51.993866 |
|
|
| 71 | 52.846225 | -2.395697 | 0.355788 | 51.993866 |
|
|
| 72 | 53.919401 | -1.126038 | 0.132110 | 53.770640 |
|
|
| 73 | 53.919401 | -1.126038 | 0.132110 | 53.770640 |
|
|
| 74 | 59.203843 | -1.408949 | 0.125152 | 59.027511 |
|
|
| 75 | 59.203843 | -1.408949 | 0.125152 | 59.027511 |
|
|
| 76 | 60.694114 | -3.131648 | 0.157025 | 60.202367 |
|
|
| 77 | 60.694114 | -3.131648 | 0.157025 | 60.202367 |
|
|
| 78 | 62.496987 | -2.300793 | 0.318829 | 61.763428 |
|
|
| 79 | 67.224126 | -3.008647 | 0.145356 | 66.786800 |
|
|
| 80 | 69.131264 | -3.387929 | 0.147489 | 68.631582 |
|
|
| 81 | 69.131264 | -3.387929 | 0.147489 | 68.631581 |
|
|
| 82 | 72.349478 | -0.533963 | 0.193494 | 72.246159 |
|
|
| 83 | 72.349478 | -0.533963 | 0.193494 | 72.246159 |
|
|
| 84 | 73.579545 | -1.868994 | 0.221592 | 73.165390 |
|
|
| 85 | 76.507710 | -1.774387 | 0.217194 | 76.122325 |
|
|
| 86 | 76.507710 | -1.774387 | 0.217194 | 76.122325 |
|
|
| 87 | 78.099161 | -0.865186 | 0.094689 | 78.017237 |
|
|
| 88 | 81.191598 | -2.285773 | 0.127618 | 80.899892 |
|
|
| 89 | 83.507511 | -1.611208 | 0.148324 | 83.268531 |
|
|
| 90 | 83.507511 | -1.611208 | 0.148324 | 83.268531 |
|
|
| 91 | 84.381754 | -1.017658 | 0.257979 | 84.119220 |
|
|
| 92 | 84.381754 | -1.017658 | 0.257979 | 84.119220 |
|
|
| 93 | 84.985287 | -0.734540 | 0.235283 | 84.812462 |
|
|
| 94 | 84.985287 | -0.734540 | 0.235283 | 84.812462 |
|
|
| 95 | 85.250534 | -1.772180 | 0.207148 | 84.883431 |
|
|
| 96 | 85.250534 | -1.772180 | 0.207148 | 84.883431 |
|
|
| 97 | 85.324453 | -2.024999 | 0.218938 | 84.881104 |
|
|
| 98 | 85.324453 | -2.024999 | 0.218938 | 84.881104 |
|
|
| 99 | 85.425525 | -3.938902 | 0.150668 | 84.832059 |
|
|
| 100 | 85.425525 | -3.938902 | 0.150668 | 84.832059 |
|
|
| 101 | 85.550894 | -2.137810 | 0.210992 | 85.099834 |
|
|
| 102 | 90.703192 | -2.520506 | 0.085123 | 90.488638 |
|
|
| 103 | 90.703192 | -2.520507 | 0.085123 | 90.488638 |
|
|
| 104 | 93.075165 | -1.252962 | 0.294795 | 92.705798 |
|
|
| 105 | 97.084237 | -2.309198 | 0.206292 | 96.607867 |
|
|
| 106 | 98.088597 | -0.610097 | 0.163774 | 97.988679 |
|
|
| 107 | 98.088597 | -0.610097 | 0.163774 | 97.988679 |
|
|
| 108 | 99.274563 | -1.990225 | 0.132834 | 99.010194 |
|
|
| 109 | 99.274563 | -1.990225 | 0.132834 | 99.010194 |
|
|
| 110 | 105.667691 | -2.411055 | 0.090643 | 105.449145 |
|
|
| 111 | 105.667691 | -2.411055 | 0.090643 | 105.449145 |
|
|
| 112 | 106.162584 | -3.260064 | 0.095875 | 105.850025 |
|
|
| 113 | 106.162584 | -3.260064 | 0.095875 | 105.850025 |
|
|
| 114 | 107.213749 | -2.997392 | 0.173101 | 106.694897 |
|
|
| 115 | 107.213749 | -2.997392 | 0.173101 | 106.694897 |
|
|
| 116 | 112.861267 | 0.127926 | 0.049159 | 112.867555 |
|
|
| 117 | 112.861267 | 0.127926 | 0.049159 | 112.867555 |
|
|
| 118 | 114.731442 | -1.244744 | 0.126327 | 114.574198 |
|
|
| 119 | 115.509785 | -0.994972 | 0.156336 | 115.354235 |
|
|
| 120 | 115.509785 | -0.994972 | 0.156336 | 115.354235 |
|
|
| 121 | 117.755490 | -0.353250 | 0.087904 | 117.724438 |
|
|
| 122 | 117.755490 | -0.353250 | 0.087904 | 117.724438 |
|
|
| 123 | 121.672117 | -0.093010 | 0.037718 | 121.668609 |
|
|
| 124 | 124.309097 | -2.626087 | 0.097291 | 124.053602 |
|
|
| 125 | 129.255892 | -2.098765 | 0.128971 | 128.985212 |
|
|
| 126 | 140.390213 | -2.245334 | 0.043540 | 140.292452 |
|
|
| 127 | 140.474868 | -1.881126 | 0.174889 | 140.145881 |
|
|
| 128 | 140.474868 | -1.881126 | 0.174889 | 140.145881 |
|
|
| 129 | 141.545780 | -2.777107 | 0.100872 | 141.265647 |
|
|
| 130 | 141.545780 | -2.777107 | 0.100872 | 141.265647 |
|
|
| 131 | 149.543799 | -3.163911 | 0.141761 | 149.095281 |
|
|
| 132 | 157.660021 | -2.253610 | 0.105425 | 157.422433 |
|
|
| 133 | 157.660021 | -2.253610 | 0.105425 | 157.422433 |
|
|
| 134 | 171.631148 | -2.586621 | 0.086041 | 171.408593 |
|
|
| 135 | 182.538956 | -2.983276 | 0.115047 | 182.195738 |
|
|
| 136 | 190.795280 | 2.279345 | 0.075611 | 190.967624 |
|
|
| 137 | 190.795280 | 2.279345 | 0.075611 | 190.967624 |
|
|
| 138 | 210.912448 | -1.699464 | 0.146513 | 210.663455 |
|
|
| 139 | 210.912448 | -1.699464 | 0.146513 | 210.663455 |
|
|
| 140 | 213.548121 | -1.856103 | 0.146399 | 213.276390 |
|
|
| 141 | 215.678394 | -2.180039 | 0.073147 | 215.518930 |
|
|
| 142 | 215.678394 | -2.180039 | 0.073147 | 215.518930 |
|
|
| 143 | 218.550830 | -1.038846 | 0.144710 | 218.400499 |
|
|
| 144 | 218.550830 | -1.038846 | 0.144710 | 218.400499 |
|
|
| 145 | 227.327943 | -2.540272 | 0.413752 | 226.276900 |
|
|
| 146 | 227.327943 | -2.540272 | 0.413752 | 226.276900 |
|
|
| 147 | 228.462002 | -5.142624 | 0.058121 | 228.163110 |
|
|
| 148 | 228.462002 | -5.142624 | 0.058121 | 228.163110 |
|
|
| 149 | 232.006625 | -2.110981 | 0.122046 | 231.748989 |
|
|
| 150 | 232.828957 | -0.227523 | 0.131442 | 232.799051 |
|
|
| 151 | 232.828957 | -0.227523 | 0.131442 | 232.799051 |
|
|
| 152 | 239.979556 | -3.322116 | 0.059938 | 239.780435 |
|
|
| 153 | 239.979556 | -3.322116 | 0.059938 | 239.780435 |
|
|
| 154 | 240.247427 | -7.216434 | 0.034940 | 239.995283 |
|
|
| 155 | 241.969016 | -16.099145 | 0.010450 | 241.800785 |
|
|
| 156 | 241.969016 | -16.099145 | 0.010450 | 241.800785 |
|
|
| 157 | 246.606874 | -2.615220 | 0.153125 | 246.206418 |
|
|
| 158 | 246.606874 | -2.615220 | 0.153125 | 246.206418 |
|
|
| 159 | 247.328305 | -3.522811 | 0.234068 | 246.503730 |
|
|
| 160 | 249.778875 | 4.058293 | 0.025137 | 249.880888 |
|
|
| 161 | 252.972359 | -2.123061 | 0.305706 | 252.323327 |
|
|
| 162 | 252.972359 | -2.123061 | 0.305706 | 252.323327 |
|
|
| 163 | 253.053613 | -4.458667 | 0.102939 | 252.594640 |
|
|
| 164 | 253.053613 | -4.458667 | 0.102939 | 252.594640 |
|
|
| 165 | 254.515201 | -2.788292 | 0.067857 | 254.325996 |
|
|
| 166 | 254.515201 | -2.788292 | 0.067857 | 254.325996 |
|
|
| 167 | 260.733933 | -3.595431 | 0.146349 | 260.207744 |
|
|
| 168 | 270.175204 | -4.535541 | 0.386345 | 268.422919 |
|
|
| 169 | 270.175204 | -4.535541 | 0.386345 | 268.422919 |
|
|
| 170 | 270.206305 | -4.754846 | 0.096665 | 269.746676 |
|
|
| 171 | 270.206305 | -4.754846 | 0.096665 | 269.746676 |
|
|
| 172 | 270.858698 | -9.047021 | 0.029635 | 270.590589 |
|
|
| 173 | 270.858698 | -9.047021 | 0.029635 | 270.590589 |
|
|
| 174 | 274.371403 | -5.835495 | 0.120155 | 273.670237 |
|
|
| 175 | 274.371403 | -5.835495 | 0.120155 | 273.670237 |
|
|
| 176 | 277.342243 | -3.981518 | 0.043392 | 277.169478 |
|
|
| 177 | 288.061718 | 1.203787 | 0.087691 | 288.167279 |
|
|
| 178 | 288.061718 | 1.203787 | 0.087691 | 288.167279 |
|
|
| 179 | 288.477678 | -22.693079 | 0.018212 | 288.064402 |
|
|
| 180 | 288.477678 | -22.693079 | 0.018212 | 288.064402 |
|
|
| 181 | 295.778830 | -1.488902 | 0.144103 | 295.564274 |
|
|
| 182 | 311.911700 | -12.250178 | 0.079241 | 310.940985 |
|
|
| 183 | 311.911700 | -12.250179 | 0.079241 | 310.940985 |
|
|
| 184 | 352.164887 | 21.068647 | 0.009491 | 352.364846 |
|
|
| 185 | 352.164887 | 21.068647 | 0.009491 | 352.364846 |
|
|
| 186 | 352.605558 | -2.810201 | 0.095460 | 352.337296 |
|
|
| 187 | 365.004386 | -6.433496 | 0.078738 | 364.497829 |
|
|
| 188 | 400.922693 | -3.612829 | 0.062023 | 400.698615 |
|
|
| 189 | 436.028988 | -4.530791 | 0.148174 | 435.357643 |
|
|
| 190 | 445.026364 | -2.014936 | 0.133308 | 444.757757 |
|
|
| 191 | 509.543615 | -3.349843 | 0.651008 | 507.362840 |
|
|
| 192 | 509.543615 | -3.349843 | 0.651008 | 507.362840 |
|
|
| 193 | 519.021378 | -3.483287 | 0.381693 | 517.691832 |
|
|
| 194 | 519.021378 | -3.483287 | 0.381693 | 517.691832 |
|
|
| 195 | 527.741263 | -5.295820 | 0.368403 | 525.790267 |
|
|
| 196 | 527.741263 | -5.295820 | 0.368403 | 525.790267 |
|
|
| 197 | 534.622597 | -2.818889 | 0.238309 | 533.950829 |
|
|
| 198 | 559.328899 | -4.525921 | 0.143012 | 558.681636 |
|
|
| 199 | 559.328899 | -4.525921 | 0.143012 | 558.681636 |
|
|
| 200 | 582.883566 | -6.619040 | 0.010957 | 582.811038 |
|
|
| 201 | 740.119438 | -4.917647 | 0.351978 | 738.388536 |
|
|
| 202 | 740.119438 | -4.917647 | 0.351978 | 738.388536 |
|
|
| 203 | 762.025575 | -9.938707 | 0.201986 | 760.018093 |
|
|
| 204 | 762.025575 | -9.938707 | 0.201986 | 760.018093 |
|
|
| 205 | 791.363651 | -3.713403 | 0.097726 | 791.000754 |
|
|
| 206 | 811.158341 | -6.955801 | 0.262729 | 809.330850 |
|
|
| 207 | 811.843347 | -8.215507 | 0.248881 | 809.798666 |
|
|
| 208 | 830.943111 | -9.359747 | 0.144014 | 829.595175 |
|
|
| 209 | 2769.667498 | -12.502175 | 0.875700 | 2758.719338 |
|
|
| 210 | 2787.197055 | -16.343132 | 0.703397 | 2775.701347 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -17.277372
|
|
G0W0 LUMO energy (eV): 1.720278
|
|
G0W0 HOMO-LUMO gap (eV): 18.997650
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.5921003810
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.5921003810
|
|
Tr@RPA@G0W0 total energy = -109.5833009720
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.374834 | 10.199740 |
|
|
| 2 | 0.386521 | 10.517776 |
|
|
| 3 | 0.386521 | 10.517776 |
|
|
| 4 | 0.398713 | 10.849533 |
|
|
| 5 | 0.398713 | 10.849533 |
|
|
| 6 | 0.497562 | 13.539354 |
|
|
| 7 | 0.513037 | 13.960455 |
|
|
| 8 | 0.513037 | 13.960455 |
|
|
| 9 | 0.517544 | 14.083095 |
|
|
| 10 | 0.523959 | 14.257652 |
|
|
| 11 | 0.523959 | 14.257652 |
|
|
| 12 | 0.546681 | 14.875950 |
|
|
| 13 | 0.546681 | 14.875950 |
|
|
| 14 | 0.548773 | 14.932864 |
|
|
| 15 | 0.548905 | 14.936466 |
|
|
| 16 | 0.551140 | 14.997292 |
|
|
| 17 | 0.551140 | 14.997292 |
|
|
| 18 | 0.556146 | 15.133511 |
|
|
| 19 | 0.556574 | 15.145154 |
|
|
| 20 | 0.556574 | 15.145154 |
|
|
| 21 | 0.567890 | 15.453072 |
|
|
| 22 | 0.567890 | 15.453072 |
|
|
| 23 | 0.571141 | 15.541542 |
|
|
| 24 | 0.596111 | 16.221018 |
|
|
| 25 | 0.596111 | 16.221018 |
|
|
| 26 | 0.596873 | 16.241731 |
|
|
| 27 | 0.597954 | 16.271157 |
|
|
| 28 | 0.597954 | 16.271157 |
|
|
| 29 | 0.607091 | 16.519799 |
|
|
| 30 | 0.642645 | 17.487273 |
|
|
| 31 | 0.644569 | 17.539620 |
|
|
| 32 | 0.652463 | 17.754413 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 10.199740 eV
|
|
--------------------------------
|
|
6 -> 12 = 0.308966
|
|
6 -> 15 = 0.382807
|
|
6 -> 28 = -0.081926
|
|
7 -> 13 = 0.308966
|
|
7 -> 16 = 0.382807
|
|
7 -> 27 = 0.081926
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 10.517776 eV
|
|
--------------------------------
|
|
5 -> 12 = 0.453087
|
|
5 -> 15 = 0.529932
|
|
5 -> 28 = -0.099337
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 10.517776 eV
|
|
--------------------------------
|
|
5 -> 13 = 0.453087
|
|
5 -> 16 = 0.529932
|
|
5 -> 27 = 0.099337
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.849533 eV
|
|
--------------------------------
|
|
6 -> 13 = 0.317128
|
|
6 -> 16 = 0.376658
|
|
6 -> 27 = 0.071576
|
|
7 -> 12 = 0.317129
|
|
7 -> 15 = 0.376658
|
|
7 -> 28 = -0.071576
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.849533 eV
|
|
--------------------------------
|
|
6 -> 12 = 0.317129
|
|
6 -> 15 = 0.376658
|
|
6 -> 28 = -0.071576
|
|
7 -> 13 = -0.317128
|
|
7 -> 16 = -0.376658
|
|
7 -> 27 = -0.071576
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 13.539354 eV
|
|
--------------------------------
|
|
5 -> 9 = -0.675932
|
|
5 -> 14 = 0.140590
|
|
5 -> 20 = -0.137862
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 13.960455 eV
|
|
--------------------------------
|
|
5 -> 11 = -0.183363
|
|
7 -> 9 = 0.640934
|
|
7 -> 14 = -0.160866
|
|
7 -> 20 = 0.162867
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 13.960455 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.183363
|
|
6 -> 9 = -0.640934
|
|
6 -> 14 = 0.160866
|
|
6 -> 20 = -0.162867
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 14.083095 eV
|
|
--------------------------------
|
|
4 -> 9 = 0.119244
|
|
5 -> 8 = -0.625154
|
|
5 -> 17 = -0.200553
|
|
5 -> 21 = 0.085424
|
|
6 -> 13 = 0.129535
|
|
7 -> 12 = -0.129535
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 14.257652 eV
|
|
--------------------------------
|
|
5 -> 11 = -0.666695
|
|
5 -> 24 = -0.131353
|
|
7 -> 9 = -0.175292
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 18.997650 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 10.199740 9.790956 -0.408785 1.044462
|
|
2 10.517776 10.224644 -0.293132 0.795426
|
|
3 10.517776 10.224644 -0.293132 0.795426
|
|
4 10.849533 10.369592 -0.479941 1.103586
|
|
5 10.849533 10.369592 -0.479941 1.103586
|
|
6 13.539354 13.512266 -0.027089 0.992914
|
|
7 13.960455 13.927122 -0.033332 1.002798
|
|
8 13.960455 13.927122 -0.033332 1.002798
|
|
9 14.083095 14.007198 -0.075898 0.998530
|
|
10 14.257652 14.233720 -0.023931 0.997540
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.298564 | 8.124345 |
|
|
| 2 | 0.321719 | 8.754416 |
|
|
| 3 | 0.321719 | 8.754416 |
|
|
| 4 | 0.335746 | 9.136125 |
|
|
| 5 | 0.335746 | 9.136125 |
|
|
| 6 | 0.374834 | 10.199740 |
|
|
| 7 | 0.442637 | 12.044777 |
|
|
| 8 | 0.442637 | 12.044777 |
|
|
| 9 | 0.476172 | 12.957287 |
|
|
| 10 | 0.503330 | 13.696309 |
|
|
| 11 | 0.503330 | 13.696309 |
|
|
| 12 | 0.511154 | 13.909199 |
|
|
| 13 | 0.522482 | 14.217448 |
|
|
| 14 | 0.522482 | 14.217448 |
|
|
| 15 | 0.537265 | 14.619726 |
|
|
| 16 | 0.542220 | 14.754567 |
|
|
| 17 | 0.542220 | 14.754567 |
|
|
| 18 | 0.547811 | 14.906702 |
|
|
| 19 | 0.547811 | 14.906702 |
|
|
| 20 | 0.548773 | 14.932864 |
|
|
| 21 | 0.561936 | 15.291049 |
|
|
| 22 | 0.566023 | 15.402263 |
|
|
| 23 | 0.566023 | 15.402263 |
|
|
| 24 | 0.590022 | 16.055312 |
|
|
| 25 | 0.593298 | 16.144452 |
|
|
| 26 | 0.593298 | 16.144452 |
|
|
| 27 | 0.593937 | 16.161837 |
|
|
| 28 | 0.593937 | 16.161837 |
|
|
| 29 | 0.596873 | 16.241731 |
|
|
| 30 | 0.606755 | 16.510653 |
|
|
| 31 | 0.639138 | 17.391833 |
|
|
| 32 | 0.646014 | 17.578947 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 8.124345 eV
|
|
--------------------------------
|
|
6 -> 13 = -0.293795
|
|
6 -> 16 = -0.391701
|
|
6 -> 27 = -0.102962
|
|
7 -> 12 = 0.293795
|
|
7 -> 15 = 0.391701
|
|
7 -> 28 = -0.102962
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.754416 eV
|
|
--------------------------------
|
|
5 -> 12 = 0.431045
|
|
5 -> 15 = 0.544349
|
|
5 -> 28 = -0.118567
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 8.754416 eV
|
|
--------------------------------
|
|
5 -> 13 = -0.431045
|
|
5 -> 16 = -0.544349
|
|
5 -> 27 = -0.118567
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 9.136125 eV
|
|
--------------------------------
|
|
6 -> 12 = -0.084015
|
|
6 -> 13 = 0.288391
|
|
6 -> 15 = -0.108362
|
|
6 -> 16 = 0.372058
|
|
6 -> 27 = 0.089162
|
|
7 -> 12 = 0.288391
|
|
7 -> 13 = 0.084015
|
|
7 -> 15 = 0.372058
|
|
7 -> 16 = 0.108362
|
|
7 -> 28 = -0.089162
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 9.136125 eV
|
|
--------------------------------
|
|
6 -> 12 = -0.288391
|
|
6 -> 13 = -0.084015
|
|
6 -> 15 = -0.372058
|
|
6 -> 16 = -0.108362
|
|
6 -> 28 = 0.089162
|
|
7 -> 12 = -0.084015
|
|
7 -> 13 = 0.288391
|
|
7 -> 15 = -0.108362
|
|
7 -> 16 = 0.372058
|
|
7 -> 27 = 0.089162
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 10.199740 eV
|
|
--------------------------------
|
|
6 -> 12 = -0.308966
|
|
6 -> 15 = -0.382807
|
|
6 -> 28 = 0.081926
|
|
7 -> 13 = -0.308966
|
|
7 -> 16 = -0.382807
|
|
7 -> 27 = -0.081926
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 12.044777 eV
|
|
--------------------------------
|
|
4 -> 12 = 0.426469
|
|
4 -> 15 = 0.543008
|
|
4 -> 28 = -0.120495
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 12.044777 eV
|
|
--------------------------------
|
|
4 -> 13 = 0.426469
|
|
4 -> 16 = 0.543008
|
|
4 -> 27 = 0.120495
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 12.957287 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.647709
|
|
5 -> 14 = -0.128992
|
|
5 -> 20 = 0.200726
|
|
6 -> 10 = -0.074225
|
|
7 -> 11 = -0.074225
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 13.696309 eV
|
|
--------------------------------
|
|
5 -> 11 = -0.259851
|
|
5 -> 24 = -0.070795
|
|
7 -> 9 = 0.593548
|
|
7 -> 14 = -0.176964
|
|
7 -> 20 = 0.186029
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 18.997650 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 8.124345 7.593212 -0.531133 1.104888
|
|
2 8.754416 8.280493 -0.473922 0.881208
|
|
3 8.754416 8.280493 -0.473922 0.881208
|
|
4 9.136125 8.625568 -0.510557 1.147963
|
|
5 9.136125 8.625568 -0.510557 1.147963
|
|
6 10.199740 9.790956 -0.408785 1.044462
|
|
7 12.044777 11.507710 -0.537066 1.089137
|
|
8 12.044777 11.507710 -0.537066 1.089137
|
|
9 12.957287 12.877134 -0.080152 1.035322
|
|
10 13.696309 13.647370 -0.048940 1.008835
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.4298467812
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.1143197557
|
|
Tr@BSE@G0W0 correlation energy = -0.5441665369
|
|
Tr@BSE@G0W0 total energy = -109.5353671279
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 7165.857 seconds
|
|
|
|
Total CPU time for QuAcK = 9532.235 seconds
|
|
|